ACCESSION: MSBNK-LCSB-LU098306
RECORD_TITLE: Ethiofencarb; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 983
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8358
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8353
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Ethiofencarb
CH$NAME: [2-(ethylsulfanylmethyl)phenyl] N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₂S
CH$EXACT_MASS: 225.0823
CH$SMILES: CCSCC1=C(OC(=O)NC)C=CC=C1
CH$IUPAC: InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
CH$LINK: CAS 29973-13-5
CH$LINK: CHEBI 38483
CH$LINK: KEGG C18649
CH$LINK: PUBCHEM CID:34766
CH$LINK: INCHIKEY HEZNVIYQEUHLNI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31991

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.974 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0896
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2422712
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0udi-4900000000-235640fb18dd10be8316
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0288 C2H4NO+ 1 58.0287 0.28
  65.0386 C5H5+ 1 65.0386 0.25
  79.0212 C2H7OS+ 1 79.0212 -0.35
  91.0541 C7H7+ 1 91.0542 -1.2
  93.0573 C6H7N+ 1 93.0573 0.52
  95.0491 C6H7O+ 1 95.0491 -0.74
  96.0556 C6H8O+ 1 96.057 -13.88
  99.0665 C5H9NO+ 1 99.0679 -14.19
  100.0505 C5H8O2+ 1 100.0519 -13.58
  106.0652 C7H8N+ 1 106.0651 0.98
  108.081 C7H10N+ 1 108.0808 1.96
  114.0663 C6H10O2+ 1 114.0675 -10.84
  120.0558 C8H8O+ 1 120.057 -10.12
  128.0821 C7H12O2+ 1 128.0832 -8.8
  134.0959 C9H12N+ 1 134.0964 -3.85
  138.0123 C7H6OS+ 1 138.0134 -7.61
  152.0278 C8H8OS+ 2 152.029 -8.21
  156.0228 C7H8O2S+ 2 156.024 -7.2
  170.039 C8H10O2S+ 1 170.0396 -3.54
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.0288 10136.3 173
  65.0386 4898.9 83
  79.0212 7195.6 123
  91.0541 10157.1 174
  93.0573 12770.4 218
  95.0491 3815.8 65
  96.0556 7484.3 128
  99.0665 4765.4 81
  100.0505 58285.1 999
  106.0652 3377.8 57
  108.081 2878.5 49
  114.0663 3418.4 58
  120.0558 2934.4 50
  128.0821 2386.3 40
  134.0959 2054.3 35
  138.0123 17397.6 298
  152.0278 4125.9 70
  156.0228 13141.6 225
  170.039 3189.2 54
//